3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid

C23H23N3O5 — CID 175002263

IUPAC3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid
SMILESCc1ccccc1-c1ccc(CCC(=O)O)c(NC(=O)Nc2c(O)ccn(C)c2=O)c1
InChIInChI=1S/C23H23N3O5/c1-14-5-3-4-6-17(14)16-8-7-15(9-10-20(28)29)18(13-16)24-23(31)25-21-19(27)11-12-26(2)22(21)30/h3-8,11-13,27H,9-10H2,1-2H3,(H,28,29)(H2,24,25,31)
InChIKeyZMVGXGMTHZSWOM-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.73
Rot. Bonds6

About 3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid

3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid (PubChem CID 175002263) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid
PubChem CID175002263
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid
SMILESCc1ccccc1-c1ccc(CCC(=O)O)c(NC(=O)Nc2c(O)ccn(C)c2=O)c1
InChIInChI=1S/C23H23N3O5/c1-14-5-3-4-6-17(14)16-8-7-15(9-10-20(28)29)18(13-16)24-23(31)25-21-19(27)11-12-26(2)22(21)30/h3-8,11-13,27H,9-10H2,1-2H3,(H,28,29)(H2,24,25,31)
InChIKeyZMVGXGMTHZSWOM-UHFFFAOYSA-N
XLogP3.73
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid (CID 175002263) is 3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid is Cc1ccccc1-c1ccc(CCC(=O)O)c(NC(=O)Nc2c(O)ccn(C)c2=O)c1.
What is the InChIKey of 3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid?
The InChIKey is ZMVGXGMTHZSWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-5-3-4-6-17(14)16-8-7-15(9-10-20(28)29)18(13-16)24-23(31)25-21-19(27)11-12-26(2)22(21)30/h3-8,11-13,27H,9-10H2,1-2H3,(H,28,29)(H2,24,25,31).
What are the key properties of 3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid?
3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid has a molecular weight of 421.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-4-(2-methylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 175002263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).